1-(4-Nitrophenyl)piperidin-4-ol

Introduction

CAS No. :	79421-45-7	MDL No. :	MFCD00215518
Formula :	C11H14N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RNPWPESLLCUROD-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	613768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.87
TPSA :	69.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.352 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0943 mg/ml ; 0.000424 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.39 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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